Exchange energy for two-active-electron diatomic systems within the surface integral method

Scott TC, Aubert-Frecon M, Andrae D, Grotendorst J, Morgan JD, Glasser ML (2004)
APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 15(2): 101-128.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
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Abstract / Bemerkung
We have analyzed and reduced a general (quantum-mechanical) expression for the atom-atom exchange energy formulated as a five-dimensional surface integral, which arises in studying the charge exchange processes in diatomic molecules. It is shown that this five-dimensional surface integral can be decoupled into a three-dimensional integral and a two-dimensional angular integral which can be solved analytically using a special decomposition. Exact solutions of the two-dimensional angular integrals are presented and generalized. Algebraic aspects, invariance properties and exact solutions of integrals involving Legendre and Chebyshev polynomials are also discussed.
Erscheinungsjahr
Zeitschriftentitel
APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING
Band
15
Zeitschriftennummer
2
Seite
101-128
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Scott TC, Aubert-Frecon M, Andrae D, Grotendorst J, Morgan JD, Glasser ML. Exchange energy for two-active-electron diatomic systems within the surface integral method. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING. 2004;15(2):101-128.
Scott, T. C., Aubert-Frecon, M., Andrae, D., Grotendorst, J., Morgan, J. D., & Glasser, M. L. (2004). Exchange energy for two-active-electron diatomic systems within the surface integral method. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING, 15(2), 101-128. doi:10.1007/s00200-004-0156-6
Scott, T. C., Aubert-Frecon, M., Andrae, D., Grotendorst, J., Morgan, J. D., and Glasser, M. L. (2004). Exchange energy for two-active-electron diatomic systems within the surface integral method. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 15, 101-128.
Scott, T.C., et al., 2004. Exchange energy for two-active-electron diatomic systems within the surface integral method. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING, 15(2), p 101-128.
T.C. Scott, et al., “Exchange energy for two-active-electron diatomic systems within the surface integral method”, APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING, vol. 15, 2004, pp. 101-128.
Scott, T.C., Aubert-Frecon, M., Andrae, D., Grotendorst, J., Morgan, J.D., Glasser, M.L.: Exchange energy for two-active-electron diatomic systems within the surface integral method. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING. 15, 101-128 (2004).
Scott, TC, Aubert-Frecon, M, Andrae, Dirk, Grotendorst, J, Morgan, JD, and Glasser, ML. “Exchange energy for two-active-electron diatomic systems within the surface integral method”. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 15.2 (2004): 101-128.